5-(4-bromobutyl)isoindole-1,3-dione

C12H12BrNO2 — CID 56974165

IUPAC5-(4-bromobutyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CCCCBr)ccc21
InChIInChI=1S/C12H12BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,1-3,6H2,(H,14,15,16)
InChIKeyHQMZHRNCUKDDRJ-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.29
Rot. Bonds4

About 5-(4-bromobutyl)isoindole-1,3-dione

5-(4-bromobutyl)isoindole-1,3-dione (PubChem CID 56974165) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-(4-bromobutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-bromobutyl)isoindole-1,3-dione
PubChem CID56974165
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name5-(4-bromobutyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CCCCBr)ccc21
InChIInChI=1S/C12H12BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,1-3,6H2,(H,14,15,16)
InChIKeyHQMZHRNCUKDDRJ-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-bromobutyl)isoindole-1,3-dione (CID 56974165) is 5-(4-bromobutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-bromobutyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-bromobutyl)isoindole-1,3-dione is O=C1NC(=O)c2cc(CCCCBr)ccc21.
What is the InChIKey of 5-(4-bromobutyl)isoindole-1,3-dione?
The InChIKey is HQMZHRNCUKDDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-6-2-1-3-8-4-5-9-10(7-8)12(16)14-11(9)15/h4-5,7H,1-3,6H2,(H,14,15,16).
What are the key properties of 5-(4-bromobutyl)isoindole-1,3-dione?
5-(4-bromobutyl)isoindole-1,3-dione has a molecular weight of 282.14 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)isoindole-1,3-dione is sourced from PubChem (CID 56974165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).